ChemSpider 2D Image | (1R,9S,13S)-10-[(1-~2~H)Cyclopropyl(~2~H_2_)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol | C18H22D3NO

(1R,9S,13S)-10-[(1-2H)Cyclopropyl(2H2)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

  • Molecular FormulaC18H22D3NO
  • Average mass274.416 Da
  • Monoisotopic mass274.212433 Da
  • ChemSpider ID76920271
  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,9S,13S)-10-[(1-2H)Cyclopropyl(2H2)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [German] [ACD/IUPAC Name]
(1R,9S,13S)-10-[(1-2H)Cyclopropyl(2H2)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [ACD/IUPAC Name]
(1R,9S,13S)-10-[(1-2H)Cyclopropyl(2H2)méthyl]-1,13-diméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-trién-4-ol [French] [ACD/IUPAC Name]
2,6-Methano-3-benzazocin-8-ol, 3-(cyclopropyl-1-d-methyl-d2)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-, (2S,6R,11S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 399.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 188.7±26.5 °C
Index of Refraction: 1.591
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 27.08
Polar Surface Area: 23 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 241.6±3.0 cm3

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